CID 383366

175599-84-5

Structural Information

Molecular Formula
C13H16N2O2S
SMILES
CCOC(=O)C1(CCCC2=C1C(=C(S2)N)C#N)C
InChI
InChI=1S/C13H16N2O2S/c1-3-17-12(16)13(2)6-4-5-9-10(13)8(7-14)11(15)18-9/h3-6,15H2,1-2H3
InChIKey
LPWNVZCFDOIUBM-UHFFFAOYSA-N
Compound name
ethyl 2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophene-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

264.09326 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.10054 165.2
[M+Na]+ 287.08248 176.0
[M-H]- 263.08598 169.4
[M+NH4]+ 282.12708 185.2
[M+K]+ 303.05642 170.7
[M+H-H2O]+ 247.09052 154.4
[M+HCOO]- 309.09146 177.9
[M+CH3COO]- 323.10711 207.6
[M+Na-2H]- 285.06793 165.3
[M]+ 264.09271 162.0
[M]- 264.09381 162.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe